3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene

C11H18 — CID 123886549

IUPAC3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC(C)C1CCC2C=CCC21
InChIInChI=1S/C11H18/c1-8(2)10-7-6-9-4-3-5-11(9)10/h3-4,8-11H,5-7H2,1-2H3
InChIKeyUAMISUDSOLVELN-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.24
Rot. Bonds1

About 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene

3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 123886549) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID123886549
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC(C)C1CCC2C=CCC21
InChIInChI=1S/C11H18/c1-8(2)10-7-6-9-4-3-5-11(9)10/h3-4,8-11H,5-7H2,1-2H3
InChIKeyUAMISUDSOLVELN-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-[(1S)-cyclopent-2-en-1-yl]-3-methylcyclopentene
CID 156740514
[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate
CID 10511257
(1R)-1-methyl-2-propan-2-ylcyclobutane
CID 158704963
3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene
CID 174321483
(1S)-1,2-di(propan-2-yl)cyclopentane
CID 161356354
cis-(1R,2R)-2-propan-2-ylcyclobutan-1-ol
CID 153486186
(1R,5S)-bicyclo[3.2.0]hept-2-ene
CID 141236414
(1S,2R,4R)-2-cyclopenta-2,4-dien-1-yl-4-methyl-1-propan-2-ylcyclohexane
CID 15360728
3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 175624655
ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 145030082
(1R,5S,6S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane
CID 143658128
(2R,3R,6S,7S,9R,10R,13S,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11-diene
CID 15351281

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene (CID 123886549) is 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene is CC(C)C1CCC2C=CCC21.
What is the InChIKey of 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is UAMISUDSOLVELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-8(2)10-7-6-9-4-3-5-11(9)10/h3-4,8-11H,5-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene?
3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 150.26 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 123886549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).